CONFLIST HE3        HE3BK HE30W HE3+W HE30H HE3+H HE3+O

NATOM    HE3BK      0
NATOM    HE3+O      61
NATOM    HE30W      63
NATOM    HE3+W      63
NATOM    HE30H      62
NATOM    HE3+H      62

IATOM    HE3+O FE   0
IATOM    HE3+O  CHA 1
IATOM    HE3+O  CHB 2
IATOM    HE3+O  CHC 3
IATOM    HE3+O  CHD 4
IATOM    HE3+O  N A 5
IATOM    HE3+O  C1A 6
IATOM    HE3+O  C2A 7
IATOM    HE3+O  C3A 8
IATOM    HE3+O  C4A 9
IATOM    HE3+O  CMA 10
IATOM    HE3+O  OMA 11
IATOM    HE3+O  N B 12
IATOM    HE3+O  C1B 13
IATOM    HE3+O  C2B 14
IATOM    HE3+O  C3B 15
IATOM    HE3+O  C4B 16
IATOM    HE3+O  CMB 17
IATOM    HE3+O  N C 18
IATOM    HE3+O  C1C 19
IATOM    HE3+O  C2C 20
IATOM    HE3+O  C3C 21
IATOM    HE3+O  C4C 22
IATOM    HE3+O  CMC 23
IATOM    HE3+O  CAC 24
IATOM    HE3+O  CBC 25
IATOM    HE3+O  N D 26
IATOM    HE3+O  C1D 27
IATOM    HE3+O  C2D 28
IATOM    HE3+O  C3D 29
IATOM    HE3+O  C4D 30
IATOM    HE3+O  CMD 31
IATOM    HE3+O  HHA 32
IATOM    HE3+O  HHB 33
IATOM    HE3+O  HHC 34
IATOM    HE3+O  HHD 35
IATOM    HE3+O  HMA 36
IATOM    HE3+O 1HMB 37
IATOM    HE3+O 2HMB 38
IATOM    HE3+O 3HMB 39
IATOM    HE3+O 1HMC 40
IATOM    HE3+O 2HMC 41
IATOM    HE3+O 3HMC 42
IATOM    HE3+O  HAC 43
IATOM    HE3+O 1HBC 44
IATOM    HE3+O 2HBC 45
IATOM    HE3+O 1HMD 46
IATOM    HE3+O 2HMD 47
IATOM    HE3+O 3HMD 48
IATOM    HE3+O  CB  49
IATOM    HE3+O 1HB  50
IATOM    HE3+O 2HB  51
IATOM    HE3+O  CG  52
IATOM    HE3+O  ND1 53
IATOM    HE3+O  HD1 54
IATOM    HE3+O  CE1 55
IATOM    HE3+O  HE1 56
IATOM    HE3+O  NE2 57
IATOM    HE3+O  CD2 58
IATOM    HE3+O  HD2 59
IATOM    HE3+O  O   60
IATOM    HE30W FE   0
IATOM    HE30W  CHA 1
IATOM    HE30W  CHB 2
IATOM    HE30W  CHC 3
IATOM    HE30W  CHD 4
IATOM    HE30W  N A 5
IATOM    HE30W  C1A 6
IATOM    HE30W  C2A 7
IATOM    HE30W  C3A 8
IATOM    HE30W  C4A 9
IATOM    HE30W  CMA 10
IATOM    HE30W  OMA 11
IATOM    HE30W  N B 12
IATOM    HE30W  C1B 13
IATOM    HE30W  C2B 14
IATOM    HE30W  C3B 15
IATOM    HE30W  C4B 16
IATOM    HE30W  CMB 17
IATOM    HE30W  N C 18
IATOM    HE30W  C1C 19
IATOM    HE30W  C2C 20
IATOM    HE30W  C3C 21
IATOM    HE30W  C4C 22
IATOM    HE30W  CMC 23
IATOM    HE30W  CAC 24
IATOM    HE30W  CBC 25
IATOM    HE30W  N D 26
IATOM    HE30W  C1D 27
IATOM    HE30W  C2D 28
IATOM    HE30W  C3D 29
IATOM    HE30W  C4D 30
IATOM    HE30W  CMD 31
IATOM    HE30W  HHA 32
IATOM    HE30W  HHB 33
IATOM    HE30W  HHC 34
IATOM    HE30W  HHD 35
IATOM    HE30W  HMA 36
IATOM    HE30W 1HMB 37
IATOM    HE30W 2HMB 38
IATOM    HE30W 3HMB 39
IATOM    HE30W 1HMC 40
IATOM    HE30W 2HMC 41
IATOM    HE30W 3HMC 42
IATOM    HE30W  HAC 43
IATOM    HE30W 1HBC 44
IATOM    HE30W 2HBC 45
IATOM    HE30W 1HMD 46
IATOM    HE30W 2HMD 47
IATOM    HE30W 3HMD 48
IATOM    HE30W  CB  49
IATOM    HE30W 1HB  50
IATOM    HE30W 2HB  51
IATOM    HE30W  CG  52
IATOM    HE30W  ND1 53
IATOM    HE30W  HD1 54
IATOM    HE30W  CE1 55
IATOM    HE30W  HE1 56
IATOM    HE30W  NE2 57
IATOM    HE30W  CD2 58
IATOM    HE30W  HD2 59
IATOM    HE30W  O   60
IATOM    HE30W 1H   61
IATOM    HE30W 2H   62
IATOM    HE3+W FE   0
IATOM    HE3+W  CHA 1
IATOM    HE3+W  CHB 2
IATOM    HE3+W  CHC 3
IATOM    HE3+W  CHD 4
IATOM    HE3+W  N A 5
IATOM    HE3+W  C1A 6
IATOM    HE3+W  C2A 7
IATOM    HE3+W  C3A 8
IATOM    HE3+W  C4A 9
IATOM    HE3+W  CMA 10
IATOM    HE3+W  OMA 11
IATOM    HE3+W  N B 12
IATOM    HE3+W  C1B 13
IATOM    HE3+W  C2B 14
IATOM    HE3+W  C3B 15
IATOM    HE3+W  C4B 16
IATOM    HE3+W  CMB 17
IATOM    HE3+W  N C 18
IATOM    HE3+W  C1C 19
IATOM    HE3+W  C2C 20
IATOM    HE3+W  C3C 21
IATOM    HE3+W  C4C 22
IATOM    HE3+W  CMC 23
IATOM    HE3+W  CAC 24
IATOM    HE3+W  CBC 25
IATOM    HE3+W  N D 26
IATOM    HE3+W  C1D 27
IATOM    HE3+W  C2D 28
IATOM    HE3+W  C3D 29
IATOM    HE3+W  C4D 30
IATOM    HE3+W  CMD 31
IATOM    HE3+W  HHA 32
IATOM    HE3+W  HHB 33
IATOM    HE3+W  HHC 34
IATOM    HE3+W  HHD 35
IATOM    HE3+W  HMA 36
IATOM    HE3+W 1HMB 37
IATOM    HE3+W 2HMB 38
IATOM    HE3+W 3HMB 39
IATOM    HE3+W 1HMC 40
IATOM    HE3+W 2HMC 41
IATOM    HE3+W 3HMC 42
IATOM    HE3+W  HAC 43
IATOM    HE3+W 1HBC 44
IATOM    HE3+W 2HBC 45
IATOM    HE3+W 1HMD 46
IATOM    HE3+W 2HMD 47
IATOM    HE3+W 3HMD 48
IATOM    HE3+W  CB  49
IATOM    HE3+W 1HB  50
IATOM    HE3+W 2HB  51
IATOM    HE3+W  CG  52
IATOM    HE3+W  ND1 53
IATOM    HE3+W  HD1 54
IATOM    HE3+W  CE1 55
IATOM    HE3+W  HE1 56
IATOM    HE3+W  NE2 57
IATOM    HE3+W  CD2 58
IATOM    HE3+W  HD2 59
IATOM    HE3+W  O   60
IATOM    HE3+W 1H   61
IATOM    HE3+W 2H   62
IATOM    HE30H FE   0
IATOM    HE30H  CHA 1
IATOM    HE30H  CHB 2
IATOM    HE30H  CHC 3
IATOM    HE30H  CHD 4
IATOM    HE30H  N A 5
IATOM    HE30H  C1A 6
IATOM    HE30H  C2A 7
IATOM    HE30H  C3A 8
IATOM    HE30H  C4A 9
IATOM    HE30H  CMA 10
IATOM    HE30H  OMA 11
IATOM    HE30H  N B 12
IATOM    HE30H  C1B 13
IATOM    HE30H  C2B 14
IATOM    HE30H  C3B 15
IATOM    HE30H  C4B 16
IATOM    HE30H  CMB 17
IATOM    HE30H  N C 18
IATOM    HE30H  C1C 19
IATOM    HE30H  C2C 20
IATOM    HE30H  C3C 21
IATOM    HE30H  C4C 22
IATOM    HE30H  CMC 23
IATOM    HE30H  CAC 24
IATOM    HE30H  CBC 25
IATOM    HE30H  N D 26
IATOM    HE30H  C1D 27
IATOM    HE30H  C2D 28
IATOM    HE30H  C3D 29
IATOM    HE30H  C4D 30
IATOM    HE30H  CMD 31
IATOM    HE30H  HHA 32
IATOM    HE30H  HHB 33
IATOM    HE30H  HHC 34
IATOM    HE30H  HHD 35
IATOM    HE30H  HMA 36
IATOM    HE30H 1HMB 37
IATOM    HE30H 2HMB 38
IATOM    HE30H 3HMB 39
IATOM    HE30H 1HMC 40
IATOM    HE30H 2HMC 41
IATOM    HE30H 3HMC 42
IATOM    HE30H  HAC 43
IATOM    HE30H 1HBC 44
IATOM    HE30H 2HBC 45
IATOM    HE30H 1HMD 46
IATOM    HE30H 2HMD 47
IATOM    HE30H 3HMD 48
IATOM    HE30H  CB  49
IATOM    HE30H 1HB  50
IATOM    HE30H 2HB  51
IATOM    HE30H  CG  52
IATOM    HE30H  ND1 53
IATOM    HE30H  HD1 54
IATOM    HE30H  CE1 55
IATOM    HE30H  HE1 56
IATOM    HE30H  NE2 57
IATOM    HE30H  CD2 58
IATOM    HE30H  HD2 59
IATOM    HE30H  O   60
IATOM    HE30H  H   61
IATOM    HE3+H FE   0
IATOM    HE3+H  CHA 1
IATOM    HE3+H  CHB 2
IATOM    HE3+H  CHC 3
IATOM    HE3+H  CHD 4
IATOM    HE3+H  N A 5
IATOM    HE3+H  C1A 6
IATOM    HE3+H  C2A 7
IATOM    HE3+H  C3A 8
IATOM    HE3+H  C4A 9
IATOM    HE3+H  CMA 10
IATOM    HE3+H  OMA 11
IATOM    HE3+H  N B 12
IATOM    HE3+H  C1B 13
IATOM    HE3+H  C2B 14
IATOM    HE3+H  C3B 15
IATOM    HE3+H  C4B 16
IATOM    HE3+H  CMB 17
IATOM    HE3+H  N C 18
IATOM    HE3+H  C1C 19
IATOM    HE3+H  C2C 20
IATOM    HE3+H  C3C 21
IATOM    HE3+H  C4C 22
IATOM    HE3+H  CMC 23
IATOM    HE3+H  CAC 24
IATOM    HE3+H  CBC 25
IATOM    HE3+H  N D 26
IATOM    HE3+H  C1D 27
IATOM    HE3+H  C2D 28
IATOM    HE3+H  C3D 29
IATOM    HE3+H  C4D 30
IATOM    HE3+H  CMD 31
IATOM    HE3+H  HHA 32
IATOM    HE3+H  HHB 33
IATOM    HE3+H  HHC 34
IATOM    HE3+H  HHD 35
IATOM    HE3+H  HMA 36
IATOM    HE3+H 1HMB 37
IATOM    HE3+H 2HMB 38
IATOM    HE3+H 3HMB 39
IATOM    HE3+H 1HMC 40
IATOM    HE3+H 2HMC 41
IATOM    HE3+H 3HMC 42
IATOM    HE3+H  HAC 43
IATOM    HE3+H 1HBC 44
IATOM    HE3+H 2HBC 45
IATOM    HE3+H 1HMD 46
IATOM    HE3+H 2HMD 47
IATOM    HE3+H 3HMD 48
IATOM    HE3+H  CB  49
IATOM    HE3+H 1HB  50
IATOM    HE3+H 2HB  51
IATOM    HE3+H  CG  52
IATOM    HE3+H  ND1 53
IATOM    HE3+H  HD1 54
IATOM    HE3+H  CE1 55
IATOM    HE3+H  HE1 56
IATOM    HE3+H  NE2 57
IATOM    HE3+H  CD2 58
IATOM    HE3+H  HD2 59
IATOM    HE3+H  O   60
IATOM    HE3+H  H   61

ATOMNAME HE3+O    0 FE  
ATOMNAME HE3+O    1  CHA
ATOMNAME HE3+O    2  CHB
ATOMNAME HE3+O    3  CHC
ATOMNAME HE3+O    4  CHD
ATOMNAME HE3+O    5  N A
ATOMNAME HE3+O    6  C1A
ATOMNAME HE3+O    7  C2A
ATOMNAME HE3+O    8  C3A
ATOMNAME HE3+O    9  C4A
ATOMNAME HE3+O   10  CMA
ATOMNAME HE3+O   11  OMA
ATOMNAME HE3+O   12  N B
ATOMNAME HE3+O   13  C1B
ATOMNAME HE3+O   14  C2B
ATOMNAME HE3+O   15  C3B
ATOMNAME HE3+O   16  C4B
ATOMNAME HE3+O   17  CMB
ATOMNAME HE3+O   18  N C
ATOMNAME HE3+O   19  C1C
ATOMNAME HE3+O   20  C2C
ATOMNAME HE3+O   21  C3C
ATOMNAME HE3+O   22  C4C
ATOMNAME HE3+O   23  CMC
ATOMNAME HE3+O   24  CAC
ATOMNAME HE3+O   25  CBC
ATOMNAME HE3+O   26  N D
ATOMNAME HE3+O   27  C1D
ATOMNAME HE3+O   28  C2D
ATOMNAME HE3+O   29  C3D
ATOMNAME HE3+O   30  C4D
ATOMNAME HE3+O   31  CMD
ATOMNAME HE3+O   32  HHA
ATOMNAME HE3+O   33  HHB
ATOMNAME HE3+O   34  HHC
ATOMNAME HE3+O   35  HHD
ATOMNAME HE3+O   36  HMA
ATOMNAME HE3+O   37 1HMB
ATOMNAME HE3+O   38 2HMB
ATOMNAME HE3+O   39 3HMB
ATOMNAME HE3+O   40 1HMC
ATOMNAME HE3+O   41 2HMC
ATOMNAME HE3+O   42 3HMC
ATOMNAME HE3+O   43  HAC
ATOMNAME HE3+O   44 1HBC
ATOMNAME HE3+O   45 2HBC
ATOMNAME HE3+O   46 1HMD
ATOMNAME HE3+O   47 2HMD
ATOMNAME HE3+O   48 3HMD
ATOMNAME HE3+O   49  CB 
ATOMNAME HE3+O   50 1HB 
ATOMNAME HE3+O   51 2HB 
ATOMNAME HE3+O   52  CG 
ATOMNAME HE3+O   53  ND1
ATOMNAME HE3+O   54  HD1
ATOMNAME HE3+O   55  CE1
ATOMNAME HE3+O   56  HE1
ATOMNAME HE3+O   57  NE2
ATOMNAME HE3+O   58  CD2
ATOMNAME HE3+O   59  HD2
ATOMNAME HE3+O   60  O  
ATOMNAME HE30W    0 FE  
ATOMNAME HE30W    1  CHA
ATOMNAME HE30W    2  CHB
ATOMNAME HE30W    3  CHC
ATOMNAME HE30W    4  CHD
ATOMNAME HE30W    5  N A
ATOMNAME HE30W    6  C1A
ATOMNAME HE30W    7  C2A
ATOMNAME HE30W    8  C3A
ATOMNAME HE30W    9  C4A
ATOMNAME HE30W   10  CMA
ATOMNAME HE30W   11  OMA
ATOMNAME HE30W   12  N B
ATOMNAME HE30W   13  C1B
ATOMNAME HE30W   14  C2B
ATOMNAME HE30W   15  C3B
ATOMNAME HE30W   16  C4B
ATOMNAME HE30W   17  CMB
ATOMNAME HE30W   18  N C
ATOMNAME HE30W   19  C1C
ATOMNAME HE30W   20  C2C
ATOMNAME HE30W   21  C3C
ATOMNAME HE30W   22  C4C
ATOMNAME HE30W   23  CMC
ATOMNAME HE30W   24  CAC
ATOMNAME HE30W   25  CBC
ATOMNAME HE30W   26  N D
ATOMNAME HE30W   27  C1D
ATOMNAME HE30W   28  C2D
ATOMNAME HE30W   29  C3D
ATOMNAME HE30W   30  C4D
ATOMNAME HE30W   31  CMD
ATOMNAME HE30W   32  HHA
ATOMNAME HE30W   33  HHB
ATOMNAME HE30W   34  HHC
ATOMNAME HE30W   35  HHD
ATOMNAME HE30W   36  HMA
ATOMNAME HE30W   37 1HMB
ATOMNAME HE30W   38 2HMB
ATOMNAME HE30W   39 3HMB
ATOMNAME HE30W   40 1HMC
ATOMNAME HE30W   41 2HMC
ATOMNAME HE30W   42 3HMC
ATOMNAME HE30W   43  HAC
ATOMNAME HE30W   44 1HBC
ATOMNAME HE30W   45 2HBC
ATOMNAME HE30W   46 1HMD
ATOMNAME HE30W   47 2HMD
ATOMNAME HE30W   48 3HMD
ATOMNAME HE30W   49  CB 
ATOMNAME HE30W   50 1HB 
ATOMNAME HE30W   51 2HB 
ATOMNAME HE30W   52  CG 
ATOMNAME HE30W   53  ND1
ATOMNAME HE30W   54  HD1
ATOMNAME HE30W   55  CE1
ATOMNAME HE30W   56  HE1
ATOMNAME HE30W   57  NE2
ATOMNAME HE30W   58  CD2
ATOMNAME HE30W   59  HD2
ATOMNAME HE30W   60  O  
ATOMNAME HE30W   61 1H  
ATOMNAME HE30W   62 2H  
ATOMNAME HE3+W    0 FE  
ATOMNAME HE3+W    1  CHA
ATOMNAME HE3+W    2  CHB
ATOMNAME HE3+W    3  CHC
ATOMNAME HE3+W    4  CHD
ATOMNAME HE3+W    5  N A
ATOMNAME HE3+W    6  C1A
ATOMNAME HE3+W    7  C2A
ATOMNAME HE3+W    8  C3A
ATOMNAME HE3+W    9  C4A
ATOMNAME HE3+W   10  CMA
ATOMNAME HE3+W   11  OMA
ATOMNAME HE3+W   12  N B
ATOMNAME HE3+W   13  C1B
ATOMNAME HE3+W   14  C2B
ATOMNAME HE3+W   15  C3B
ATOMNAME HE3+W   16  C4B
ATOMNAME HE3+W   17  CMB
ATOMNAME HE3+W   18  N C
ATOMNAME HE3+W   19  C1C
ATOMNAME HE3+W   20  C2C
ATOMNAME HE3+W   21  C3C
ATOMNAME HE3+W   22  C4C
ATOMNAME HE3+W   23  CMC
ATOMNAME HE3+W   24  CAC
ATOMNAME HE3+W   25  CBC
ATOMNAME HE3+W   26  N D
ATOMNAME HE3+W   27  C1D
ATOMNAME HE3+W   28  C2D
ATOMNAME HE3+W   29  C3D
ATOMNAME HE3+W   30  C4D
ATOMNAME HE3+W   31  CMD
ATOMNAME HE3+W   32  HHA
ATOMNAME HE3+W   33  HHB
ATOMNAME HE3+W   34  HHC
ATOMNAME HE3+W   35  HHD
ATOMNAME HE3+W   36  HMA
ATOMNAME HE3+W   37 1HMB
ATOMNAME HE3+W   38 2HMB
ATOMNAME HE3+W   39 3HMB
ATOMNAME HE3+W   40 1HMC
ATOMNAME HE3+W   41 2HMC
ATOMNAME HE3+W   42 3HMC
ATOMNAME HE3+W   43  HAC
ATOMNAME HE3+W   44 1HBC
ATOMNAME HE3+W   45 2HBC
ATOMNAME HE3+W   46 1HMD
ATOMNAME HE3+W   47 2HMD
ATOMNAME HE3+W   48 3HMD
ATOMNAME HE3+W   49  CB 
ATOMNAME HE3+W   50 1HB 
ATOMNAME HE3+W   51 2HB 
ATOMNAME HE3+W   52  CG 
ATOMNAME HE3+W   53  ND1
ATOMNAME HE3+W   54  HD1
ATOMNAME HE3+W   55  CE1
ATOMNAME HE3+W   56  HE1
ATOMNAME HE3+W   57  NE2
ATOMNAME HE3+W   58  CD2
ATOMNAME HE3+W   59  HD2
ATOMNAME HE3+W   60  O  
ATOMNAME HE3+W   61 1H  
ATOMNAME HE3+W   62 2H  
ATOMNAME HE30H    0 FE  
ATOMNAME HE30H    1  CHA
ATOMNAME HE30H    2  CHB
ATOMNAME HE30H    3  CHC
ATOMNAME HE30H    4  CHD
ATOMNAME HE30H    5  N A
ATOMNAME HE30H    6  C1A
ATOMNAME HE30H    7  C2A
ATOMNAME HE30H    8  C3A
ATOMNAME HE30H    9  C4A
ATOMNAME HE30H   10  CMA
ATOMNAME HE30H   11  OMA
ATOMNAME HE30H   12  N B
ATOMNAME HE30H   13  C1B
ATOMNAME HE30H   14  C2B
ATOMNAME HE30H   15  C3B
ATOMNAME HE30H   16  C4B
ATOMNAME HE30H   17  CMB
ATOMNAME HE30H   18  N C
ATOMNAME HE30H   19  C1C
ATOMNAME HE30H   20  C2C
ATOMNAME HE30H   21  C3C
ATOMNAME HE30H   22  C4C
ATOMNAME HE30H   23  CMC
ATOMNAME HE30H   24  CAC
ATOMNAME HE30H   25  CBC
ATOMNAME HE30H   26  N D
ATOMNAME HE30H   27  C1D
ATOMNAME HE30H   28  C2D
ATOMNAME HE30H   29  C3D
ATOMNAME HE30H   30  C4D
ATOMNAME HE30H   31  CMD
ATOMNAME HE30H   32  HHA
ATOMNAME HE30H   33  HHB
ATOMNAME HE30H   34  HHC
ATOMNAME HE30H   35  HHD
ATOMNAME HE30H   36  HMA
ATOMNAME HE30H   37 1HMB
ATOMNAME HE30H   38 2HMB
ATOMNAME HE30H   39 3HMB
ATOMNAME HE30H   40 1HMC
ATOMNAME HE30H   41 2HMC
ATOMNAME HE30H   42 3HMC
ATOMNAME HE30H   43  HAC
ATOMNAME HE30H   44 1HBC
ATOMNAME HE30H   45 2HBC
ATOMNAME HE30H   46 1HMD
ATOMNAME HE30H   47 2HMD
ATOMNAME HE30H   48 3HMD
ATOMNAME HE30H   49  CB 
ATOMNAME HE30H   50 1HB 
ATOMNAME HE30H   51 2HB 
ATOMNAME HE30H   52  CG 
ATOMNAME HE30H   53  ND1
ATOMNAME HE30H   54  HD1
ATOMNAME HE30H   55  CE1
ATOMNAME HE30H   56  HE1
ATOMNAME HE30H   57  NE2
ATOMNAME HE30H   58  CD2
ATOMNAME HE30H   59  HD2
ATOMNAME HE30H   60  O  
ATOMNAME HE30H   61  H  
ATOMNAME HE3+H    0 FE  
ATOMNAME HE3+H    1  CHA
ATOMNAME HE3+H    2  CHB
ATOMNAME HE3+H    3  CHC
ATOMNAME HE3+H    4  CHD
ATOMNAME HE3+H    5  N A
ATOMNAME HE3+H    6  C1A
ATOMNAME HE3+H    7  C2A
ATOMNAME HE3+H    8  C3A
ATOMNAME HE3+H    9  C4A
ATOMNAME HE3+H   10  CMA
ATOMNAME HE3+H   11  OMA
ATOMNAME HE3+H   12  N B
ATOMNAME HE3+H   13  C1B
ATOMNAME HE3+H   14  C2B
ATOMNAME HE3+H   15  C3B
ATOMNAME HE3+H   16  C4B
ATOMNAME HE3+H   17  CMB
ATOMNAME HE3+H   18  N C
ATOMNAME HE3+H   19  C1C
ATOMNAME HE3+H   20  C2C
ATOMNAME HE3+H   21  C3C
ATOMNAME HE3+H   22  C4C
ATOMNAME HE3+H   23  CMC
ATOMNAME HE3+H   24  CAC
ATOMNAME HE3+H   25  CBC
ATOMNAME HE3+H   26  N D
ATOMNAME HE3+H   27  C1D
ATOMNAME HE3+H   28  C2D
ATOMNAME HE3+H   29  C3D
ATOMNAME HE3+H   30  C4D
ATOMNAME HE3+H   31  CMD
ATOMNAME HE3+H   32  HHA
ATOMNAME HE3+H   33  HHB
ATOMNAME HE3+H   34  HHC
ATOMNAME HE3+H   35  HHD
ATOMNAME HE3+H   36  HMA
ATOMNAME HE3+H   37 1HMB
ATOMNAME HE3+H   38 2HMB
ATOMNAME HE3+H   39 3HMB
ATOMNAME HE3+H   40 1HMC
ATOMNAME HE3+H   41 2HMC
ATOMNAME HE3+H   42 3HMC
ATOMNAME HE3+H   43  HAC
ATOMNAME HE3+H   44 1HBC
ATOMNAME HE3+H   45 2HBC
ATOMNAME HE3+H   46 1HMD
ATOMNAME HE3+H   47 2HMD
ATOMNAME HE3+H   48 3HMD
ATOMNAME HE3+H   49  CB 
ATOMNAME HE3+H   50 1HB 
ATOMNAME HE3+H   51 2HB 
ATOMNAME HE3+H   52  CG 
ATOMNAME HE3+H   53  ND1
ATOMNAME HE3+H   54  HD1
ATOMNAME HE3+H   55  CE1
ATOMNAME HE3+H   56  HE1
ATOMNAME HE3+H   57  NE2
ATOMNAME HE3+H   58  CD2
ATOMNAME HE3+H   59  HD2
ATOMNAME HE3+H   60  O  
ATOMNAME HE3+H   61  H  






#1.Basic Conformer Information: name, pka, em, rxn.

#23456789A123456789B123456789C
PROTON   HE3+O      -2
PKA      HE3+O      7.0
ELECTRON HE3+O      -2
EM       HE3+O      0.0
RXN      HE3+O      -2.57 

PROTON   HE30W      0
PKA      HE30W      0.0
ELECTRON HE30W      0 
EM       HE30W      0.0
RXN      HE30W      -5.7

PROTON   HE3+W      0  
PKA      HE3+W      0.0
ELECTRON HE3+W      -1
EM       HE3+W      -40. 
RXN      HE3+W      -14.3

PROTON   HE30H      -1
PKA      HE30H      10.9 
ELECTRON HE30H      0
EM       HE30H      0.0
RXN      HE30H      -21.6

PROTON   HE3+H      -1
PKA      HE3+H      10.9 # The pKa reference to Ha3+W state is 9.6 (ref 1,2), 10.9 here combined with the difference in solution Em results in the value 9.6
ELECTRON HE3+H      -1
EM       HE3+H      -120.
RXN      HE3+H      -7.3 

# References for pKa and Em
#1.	Munro, O. Q., and Marques, H. M. (1996) Inorg. Chem. 35, 3752-3767.
#2.	Vashi, P. R., and Marques, H. M. (2004) J. Inorg. Biochem. 98, 1471-1482.
#3.	Marques, H. M., Cukrowski, I., and Vashi, P. R. (2000) J.Chem.Soc.,Dalton Trans. 2000, 1335-1342.
#4.	Santucci, R., Reinhard, H., and Brunori, M. (1988) J. Am. Chem. Soc. 110, 8536-8357.



#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G


#3.Atom Parameters: Partial Charges and Radii
# Radii(vdw) were collected from http://www.webelements.com/
RADIUS   HE3   FE   1.95
RADIUS   HE3    CHA 1.70
RADIUS   HE3    CHB 1.70
RADIUS   HE3    CHC 1.70
RADIUS   HE3    CHD 1.70
RADIUS   HE3    N A 1.55
RADIUS   HE3    C1A 1.70
RADIUS   HE3    C2A 1.70
RADIUS   HE3    C3A 1.70
RADIUS   HE3    C4A 1.70
RADIUS   HE3    CMA 1.70
RADIUS   HE3    OMA 1.52
RADIUS   HE3    N B 1.55
RADIUS   HE3    C1B 1.70
RADIUS   HE3    C2B 1.70
RADIUS   HE3    C3B 1.70
RADIUS   HE3    C4B 1.70
RADIUS   HE3    CMB 1.70
RADIUS   HE3    N C 1.55
RADIUS   HE3    C1C 1.70
RADIUS   HE3    C2C 1.70
RADIUS   HE3    C3C 1.70
RADIUS   HE3    C4C 1.70
RADIUS   HE3    CMC 1.70
RADIUS   HE3    CAC 1.70
RADIUS   HE3    CBC 1.70
RADIUS   HE3    N D 1.55
RADIUS   HE3    C1D 1.70
RADIUS   HE3    C2D 1.70
RADIUS   HE3    C3D 1.70
RADIUS   HE3    C4D 1.70
RADIUS   HE3    CMD 1.70
RADIUS   HE3    HHA 1.20
RADIUS   HE3    HHB 1.20
RADIUS   HE3    HHC 1.20
RADIUS   HE3    HHD 1.20
RADIUS   HE3    HMA 1.20
RADIUS   HE3   1HMB 1.20
RADIUS   HE3   2HMB 1.20
RADIUS   HE3   3HMB 1.20
RADIUS   HE3   1HMC 1.20
RADIUS   HE3   2HMC 1.20
RADIUS   HE3   3HMC 1.20
RADIUS   HE3    HAC 1.20
RADIUS   HE3   1HBC 1.20
RADIUS   HE3   2HBC 1.20
RADIUS   HE3   1HMD 1.20
RADIUS   HE3   2HMD 1.20
RADIUS   HE3   3HMD 1.20
RADIUS   HE3    CB  2.00
RADIUS   HE3   1HB  0.00
RADIUS   HE3   2HB  0.00
RADIUS   HE3    CG  1.70
RADIUS   HE3    ND1 1.50
RADIUS   HE3    HD1 1.00
RADIUS   HE3    CE1 1.70
RADIUS   HE3    HE1 1.00
RADIUS   HE3    NE2 1.50
RADIUS   HE3    HE2 1.00
RADIUS   HE3    CD2 1.70
RADIUS   HE3    HD2 1.00
RADIUS   HE3    O   1.60
RADIUS   HE3    H   1.00
RADIUS   HE3   1H   1.00
RADIUS   HE3   2H   1.00

#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HE3+O FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O 
CONNECT  HE3+O  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HE3+O  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HE3+O  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HE3+O  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HE3+O  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HE3+O  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HE3+O  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HE3+O  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HE3+O  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HE3+O  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HE3+O  OMA sp2       0     CMA
CONNECT  HE3+O  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HE3+O  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HE3+O  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HE3+O  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HE3+O  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HE3+O  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HE3+O  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HE3+O  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HE3+O  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HE3+O  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HE3+O  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HE3+O  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HE3+O  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HE3+O  CBC sp2       0     CAC 0    1HBC 0    2HBC
CONNECT  HE3+O  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HE3+O  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HE3+O  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HE3+O  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HE3+O  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HE3+O  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HE3+O  HHA s         0     CHA
CONNECT  HE3+O  HHB s         0     CHB
CONNECT  HE3+O  HHC s         0     CHC
CONNECT  HE3+O  HHD s         0     CHD
CONNECT  HE3+O  HMA s         0     CMA
CONNECT  HE3+O 1HMB s         0     CMB
CONNECT  HE3+O 2HMB s         0     CMB
CONNECT  HE3+O 3HMB s         0     CMB
CONNECT  HE3+O 1HMC s         0     CMC
CONNECT  HE3+O 2HMC s         0     CMC
CONNECT  HE3+O 3HMC s         0     CMC
CONNECT  HE3+O  HAC s         0     CAC
CONNECT  HE3+O 1HBC s         0     CBC
CONNECT  HE3+O 2HBC s         0     CBC
CONNECT  HE3+O 1HMD s         0     CMD
CONNECT  HE3+O 2HMD s         0     CMD
CONNECT  HE3+O 3HMD s         0     CMD
CONNECT  HE3+O  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB  
CONNECT  HE3+O 1HB  s         0     CB  
CONNECT  HE3+O 2HB  s         0     CB
CONNECT  HE3+O  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HE3+O  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HE3+O  HD1 s         0     ND1
CONNECT  HE3+O  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HE3+O  HE1 s         0     CE1
CONNECT  HE3+O  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HE3+O  CD2 sp2       0     NE2 0     CG  0     HD2    
CONNECT  HE3+O  HD2 s         0     CD2
CONNECT  HE3+O  O   sp3       0    FE

CONNECT  HE30W FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O   
CONNECT  HE30W  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HE30W  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HE30W  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HE30W  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HE30W  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HE30W  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HE30W  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HE30W  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HE30W  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HE30W  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HE30W  OMA sp2       0     CMA
CONNECT  HE30W  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HE30W  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HE30W  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HE30W  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HE30W  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HE30W  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HE30W  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HE30W  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HE30W  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HE30W  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HE30W  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HE30W  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HE30W  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HE30W  CBC sp2       0     CAC 0    1HBC 0    2HBC
CONNECT  HE30W  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HE30W  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HE30W  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HE30W  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HE30W  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HE30W  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HE30W  HHA s         0     CHA
CONNECT  HE30W  HHB s         0     CHB
CONNECT  HE30W  HHC s         0     CHC
CONNECT  HE30W  HHD s         0     CHD
CONNECT  HE30W  HMA s         0     CMA
CONNECT  HE30W 1HMB s         0     CMB
CONNECT  HE30W 2HMB s         0     CMB
CONNECT  HE30W 3HMB s         0     CMB
CONNECT  HE30W 1HMC s         0     CMC
CONNECT  HE30W 2HMC s         0     CMC
CONNECT  HE30W 3HMC s         0     CMC
CONNECT  HE30W  HAC s         0     CAC
CONNECT  HE30W 1HBC s         0     CBC
CONNECT  HE30W 2HBC s         0     CBC
CONNECT  HE30W 1HMD s         0     CMD
CONNECT  HE30W 2HMD s         0     CMD
CONNECT  HE30W 3HMD s         0     CMD
CONNECT  HE30W  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB
CONNECT  HE30W 1HB  s         0     CB
CONNECT  HE30W 2HB  s         0     CB
CONNECT  HE30W  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HE30W  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HE30W  HD1 s         0     ND1
CONNECT  HE30W  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HE30W  HE1 s         0     CE1
CONNECT  HE30W  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HE30W  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HE30W  HD2 s         0     CD2
CONNECT  HE30W  O   sp3       0    FE   0    1H   0    2H
CONNECT  HE30W 1H   s         0     O   
CONNECT  HE30W 2H   s         0     O

CONNECT  HE3+W FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O
CONNECT  HE3+W  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HE3+W  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HE3+W  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HE3+W  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HE3+W  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HE3+W  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HE3+W  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HE3+W  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HE3+W  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HE3+W  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HE3+W  OMA sp2       0     CMA
CONNECT  HE3+W  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HE3+W  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HE3+W  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HE3+W  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HE3+W  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HE3+W  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HE3+W  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HE3+W  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HE3+W  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HE3+W  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HE3+W  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HE3+W  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HE3+W  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HE3+W  CBC sp2       0     CAC 0    1HBC 0    2HBC
CONNECT  HE3+W  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HE3+W  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HE3+W  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HE3+W  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HE3+W  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HE3+W  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HE3+W  HHA s         0     CHA
CONNECT  HE3+W  HHB s         0     CHB
CONNECT  HE3+W  HHC s         0     CHC
CONNECT  HE3+W  HHD s         0     CHD
CONNECT  HE3+W  HMA s         0     CMA
CONNECT  HE3+W 1HMB s         0     CMB
CONNECT  HE3+W 2HMB s         0     CMB
CONNECT  HE3+W 3HMB s         0     CMB
CONNECT  HE3+W 1HMC s         0     CMC
CONNECT  HE3+W 2HMC s         0     CMC
CONNECT  HE3+W 3HMC s         0     CMC
CONNECT  HE3+W  HAC s         0     CAC
CONNECT  HE3+W 1HBC s         0     CBC
CONNECT  HE3+W 2HBC s         0     CBC
CONNECT  HE3+W 1HMD s         0     CMD
CONNECT  HE3+W 2HMD s         0     CMD
CONNECT  HE3+W 3HMD s         0     CMD
CONNECT  HE3+W  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB
CONNECT  HE3+W 1HB  s         0     CB
CONNECT  HE3+W 2HB  s         0     CB
CONNECT  HE3+W  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HE3+W  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HE3+W  HD1 s         0     ND1
CONNECT  HE3+W  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HE3+W  HE1 s         0     CE1
CONNECT  HE3+W  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HE3+W  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HE3+W  HD2 s         0     CD2
CONNECT  HE3+W  O   sp3       0    FE   0    1H   0    2H
CONNECT  HE3+W 1H   s         0     O
CONNECT  HE3+W 2H   s         0     O

#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn 
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HE30H FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O   
CONNECT  HE30H  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HE30H  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HE30H  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HE30H  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HE30H  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HE30H  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HE30H  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HE30H  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HE30H  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HE30H  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HE30H  OMA sp2       0     CMA
CONNECT  HE30H  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HE30H  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HE30H  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HE30H  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HE30H  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HE30H  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HE30H  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HE30H  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HE30H  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HE30H  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HE30H  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HE30H  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HE30H  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HE30H  CBC sp2       0     CAC 0    1HBC 0    2HBC
CONNECT  HE30H  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HE30H  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HE30H  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HE30H  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HE30H  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HE30H  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HE30H  HHA s         0     CHA
CONNECT  HE30H  HHB s         0     CHB
CONNECT  HE30H  HHC s         0     CHC
CONNECT  HE30H  HHD s         0     CHD
CONNECT  HE30H  HMA s         0     CMA
CONNECT  HE30H 1HMB s         0     CMB
CONNECT  HE30H 2HMB s         0     CMB
CONNECT  HE30H 3HMB s         0     CMB
CONNECT  HE30H 1HMC s         0     CMC
CONNECT  HE30H 2HMC s         0     CMC
CONNECT  HE30H 3HMC s         0     CMC
CONNECT  HE30H  HAC s         0     CAC
CONNECT  HE30H 1HBC s         0     CBC
CONNECT  HE30H 2HBC s         0     CBC
CONNECT  HE30H 1HMD s         0     CMD
CONNECT  HE30H 2HMD s         0     CMD
CONNECT  HE30H 3HMD s         0     CMD
CONNECT  HE30H  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB
CONNECT  HE30H 1HB  s         0     CB
CONNECT  HE30H 2HB  s         0     CB
CONNECT  HE30H  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HE30H  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HE30H  HD1 s         0     ND1
CONNECT  HE30H  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HE30H  HE1 s         0     CE1
CONNECT  HE30H  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HE30H  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HE30H  HD2 s         0     CD2
CONNECT  HE30H  O   sp3       0    FE   0     H 
CONNECT  HE30H  H   s         0     O   

CONNECT  HE3+H FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0     NE2 0     O 
CONNECT  HE3+H  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HE3+H  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HE3+H  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HE3+H  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HE3+H  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HE3+H  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HE3+H  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HE3+H  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HE3+H  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HE3+H  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HE3+H  OMA sp2       0     CMA
CONNECT  HE3+H  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HE3+H  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HE3+H  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HE3+H  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HE3+H  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HE3+H  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HE3+H  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HE3+H  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HE3+H  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HE3+H  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HE3+H  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HE3+H  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HE3+H  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HE3+H  CBC sp2       0     CAC 0    1HBC 0    2HBC
CONNECT  HE3+H  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HE3+H  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HE3+H  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HE3+H  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HE3+H  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HE3+H  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HE3+H  HHA s         0     CHA
CONNECT  HE3+H  HHB s         0     CHB
CONNECT  HE3+H  HHC s         0     CHC
CONNECT  HE3+H  HHD s         0     CHD
CONNECT  HE3+H  HMA s         0     CMA
CONNECT  HE3+H 1HMB s         0     CMB
CONNECT  HE3+H 2HMB s         0     CMB
CONNECT  HE3+H 3HMB s         0     CMB
CONNECT  HE3+H 1HMC s         0     CMC
CONNECT  HE3+H 2HMC s         0     CMC
CONNECT  HE3+H 3HMC s         0     CMC
CONNECT  HE3+H  HAC s         0     CAC
CONNECT  HE3+H 1HBC s         0     CBC
CONNECT  HE3+H 2HBC s         0     CBC
CONNECT  HE3+H 1HMD s         0     CMD
CONNECT  HE3+H 2HMD s         0     CMD
CONNECT  HE3+H 3HMD s         0     CMD
CONNECT  HE3+H  CB  sp3       LIG   CA  0     CG  0    1HB  0    2HB  
CONNECT  HE3+H 1HB  s         0     CB  
CONNECT  HE3+H 2HB  s         0     CB
CONNECT  HE3+H  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HE3+H  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HE3+H  HD1 s         0     ND1
CONNECT  HE3+H  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HE3+H  HE1 s         0     CE1
CONNECT  HE3+H  NE2 sp2       0    FE   0     CE1 0     CD2
CONNECT  HE3+H  CD2 sp2       0     NE2 0     CG  0     HD2    
CONNECT  HE3+H  HD2 s         0     CD2
CONNECT  HE3+H  O   sp3       0    FE   0     H
CONNECT  HE3+H  H   s         0     O 

CHARGE   HE3+O FE     0.61
CHARGE   HE3+O  CHA  -0.10
CHARGE   HE3+O  CHB  -0.07
CHARGE   HE3+O  CHC  -0.02
CHARGE   HE3+O  CHD  -0.07
CHARGE   HE3+O  N A  -0.13
CHARGE   HE3+O  C1A   0.33
CHARGE   HE3+O  C2A  -0.30
CHARGE   HE3+O  C3A  -0.31
CHARGE   HE3+O  C4A   0.28
CHARGE   HE3+O  CMA   0.50
CHARGE   HE3+O  OMA  -0.59
CHARGE   HE3+O  N B  -0.08
CHARGE   HE3+O  C1B   0.24
CHARGE   HE3+O  C2B  -0.28
CHARGE   HE3+O  C3B  -0.29
CHARGE   HE3+O  C4B   0.25
CHARGE   HE3+O  CMB  -0.27
CHARGE   HE3+O  N C  -0.07
CHARGE   HE3+O  C1C   0.24
CHARGE   HE3+O  C2C  -0.28
CHARGE   HE3+O  C3C  -0.27
CHARGE   HE3+O  C4C   0.22
CHARGE   HE3+O  CMC  -0.27
CHARGE   HE3+O  CAC  -0.15
CHARGE   HE3+O  CBC  -0.42
CHARGE   HE3+O  N D  -0.12
CHARGE   HE3+O  C1D   0.27
CHARGE   HE3+O  C2D  -0.31 
CHARGE   HE3+O  C3D  -0.30
CHARGE   HE3+O  C4D   0.33
CHARGE   HE3+O  CMD  -0.27
CHARGE   HE3+O  HHA   0.18
CHARGE   HE3+O  HHB   0.19
CHARGE   HE3+O  HHC   0.17
CHARGE   HE3+O  HHD   0.19
CHARGE   HE3+O  HMA   0.09
CHARGE   HE3+O 1HMB   0.09
CHARGE   HE3+O 2HMB   0.09
CHARGE   HE3+O 3HMB   0.09
CHARGE   HE3+O 1HMC   0.09
CHARGE   HE3+O 2HMC   0.09
CHARGE   HE3+O 3HMC   0.09
CHARGE   HE3+O  HAC   0.15
CHARGE   HE3+O 1HBC   0.21
CHARGE   HE3+O 2HBC   0.21
CHARGE   HE3+O 1HMD   0.09
CHARGE   HE3+O 2HMD   0.09
CHARGE   HE3+O 3HMD   0.09
CHARGE   HE3+O  CB   -0.09
CHARGE   HE3+O 1HB    0.09
CHARGE   HE3+O 2HB    0.09
CHARGE   HE3+O  CG   -0.05
CHARGE   HE3+O  ND1  -0.36
CHARGE   HE3+O  HD1   0.32
CHARGE   HE3+O  CE1   0.25
CHARGE   HE3+O  HE1   0.13
CHARGE   HE3+O  NE2  -0.70
CHARGE   HE3+O  CD2   0.22
CHARGE   HE3+O  HD2   0.10
CHARGE   HE3+O  O    -0.50

CHARGE   HE30W FE     2.00
CHARGE   HE30W  N A  -0.50
CHARGE   HE30W  N B  -0.50
CHARGE   HE30W  N C  -0.50
CHARGE   HE30W  N D  -0.50
CHARGE   HE30W  CMA   0.30
CHARGE   HE30W  OMA  -0.30
CHARGE   HE30W  O    -0.80
CHARGE   HE30W 1H     0.40
CHARGE   HE30W 2H     0.40
CHARGE   HE30W  CB    0.125
CHARGE   HE30W  CG    0.155
CHARGE   HE30W  NE2  -0.560
CHARGE   HE30W  CE1   0.155
CHARGE   HE30W  HE1   0.125
CHARGE   HE30W  ND1  -0.400
CHARGE   HE30W  HD1   0.400
CHARGE   HE30W  CD2  -0.125
CHARGE   HE30W  HD2   0.125

CHARGE   HE3+W FE     3.00
CHARGE   HE3+W  N A  -0.50
CHARGE   HE3+W  N B  -0.50
CHARGE   HE3+W  N C  -0.50
CHARGE   HE3+W  N D  -0.50
CHARGE   HE3+W  CMA   0.30
CHARGE   HE3+W  OMA  -0.30
CHARGE   HE3+W  O    -0.80
CHARGE   HE3+W 1H     0.40
CHARGE   HE3+W 2H     0.40
CHARGE   HE3+W  CB    0.125
CHARGE   HE3+W  CG    0.155
CHARGE   HE3+W  NE2  -0.560
CHARGE   HE3+W  CE1   0.155
CHARGE   HE3+W  HE1   0.125
CHARGE   HE3+W  ND1  -0.400
CHARGE   HE3+W  HD1   0.400
CHARGE   HE3+W  CD2  -0.125
CHARGE   HE3+W  HD2   0.125

CHARGE   HE30H FE     2.00
CHARGE   HE30H  N A  -0.50
CHARGE   HE30H  N B  -0.50
CHARGE   HE30H  N C  -0.50
CHARGE   HE30H  N D  -0.50
CHARGE   HE30H  CMA   0.30
CHARGE   HE30H  OMA  -0.30
CHARGE   HE30H  O    -1.20
CHARGE   HE30H  H     0.20
CHARGE   HE30H  CB    0.125
CHARGE   HE30H  CG    0.155
CHARGE   HE30H  NE2  -0.560
CHARGE   HE30H  CE1   0.155
CHARGE   HE30H  HE1   0.125
CHARGE   HE30H  ND1  -0.400
CHARGE   HE30H  HD1   0.400
CHARGE   HE30H  CD2  -0.125
CHARGE   HE30H  HD2   0.125

CHARGE   HE3+H FE     3.00
CHARGE   HE3+H  N A  -0.50
CHARGE   HE3+H  N B  -0.50
CHARGE   HE3+H  N C  -0.50
CHARGE   HE3+H  N D  -0.50
CHARGE   HE3+H  CMA   0.30
CHARGE   HE3+H  OMA  -0.30
CHARGE   HE3+H  O    -1.20
CHARGE   HE3+H  H     0.20
CHARGE   HE3+H  CB    0.125
CHARGE   HE3+H  CG    0.155
CHARGE   HE3+H  NE2  -0.560
CHARGE   HE3+H  CE1   0.155
CHARGE   HE3+H  HE1   0.125
CHARGE   HE3+H  ND1  -0.400
CHARGE   HE3+H  HD1   0.400
CHARGE   HE3+H  CD2  -0.125
CHARGE   HE3+H  HD2   0.125

TORSION  HE3    H    O   FE    N A  f      0.000        12      0.00
TORSION  HE3   1H    O   FE    N A  f      0.000        12      0.00
